Available Functionalities

The below table, taken from (https://doi.org/10.1063/5.0004792) summarizes the main functionalities of the BigDFT-suite.

Feature

Cubic

Linear

Fragment

Parallelization

MPI

o

o

o

OpenMP

o

o

o

GPU

o

x

x

Pseudopotentials

GTH/HGH

o

o

o

Trouiller Martin norm-conserving

TBD

TBD

TBD

PAW

o

TBD

TBD

Boundary Conditions

Free/wire/surface/periodic

o

o

o

Non-orthorhombic cells

TBD

TBD

TBD

Electronic Structure

k-points

o

x

x

Metals

o

o

o

Spin Polarization

o

o

o

Functionals

Semi-local Functionals

o

o

o

Hybrid Functionals

o

TBD

TBD

Environments

Empirical van der Waals

o

o

o

Explicit Charges

o

o

o

External Electric Field

o

o

o

Electrostatic Embedding

o

o

o

Dynamics

Geometry Optimization

o

o

o

Molecular Dynamics

o

o

o

Post Processing

Projected Density of States

o

o

o

Charge Analysis

o

o

o

Excitations

Time-dependent DFT

o

x

x

Constrained DFT

TBD

TBD

o